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#$Date: 2024-08-05 22:02:02 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716013
loop_
_publ_author_name
'Vanucci-Bacqué, Corinne'
'Wolff, Mariusz'
'Delavaux-Nicot, Béatrice'
'Abdallah, Abanoub Mosaad'
'Mallet-Ladeira, Sonia'
'Serpentini, Charles-Louis'
'Bedos-Belval, Florence'
'Fong, Kar Wai'
'Ng, Xiao Ying'
'Low, May Lee'
'Benoist, Eric'
'Fery-Forgues, Suzanne'
_publ_section_title
;
 1,2,3-Triazol-5-ylidene- vs. 1,2,3-triazole-based
 tricarbonylrhenium(I) complexes: influence of a mesoionic carbene ligand
 on the electronic and biological properties.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11276
_journal_page_last               11294
_journal_paper_doi               10.1039/d4dt00922c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C16 H10 Cl N4 O3 Re'
_chemical_formula_sum            'C16 H10 Cl N4 O3 Re'
_chemical_formula_weight         527.94
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1442(10)
_cell_length_b                   6.8213(5)
_cell_length_c                   36.375(3)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      32.71
_cell_measurement_theta_min      2.72
_cell_volume                     3261.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            115433
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.795
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.639
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.15
_exptl_crystal_description       needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0103P)²+4.2422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0435
_reflns_Friedel_coverage         0
_reflns_number_gt                5346
_reflns_number_total             6553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00922c2.cif
_cod_data_source_block           Re-Phe
_cod_depositor_comments
'Adding full bibliography for 7716011--7716014.cif.'
_cod_database_code               7716013
_shelx_shelxl_version_number     2019/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32232(17) 0.4419(3) 0.41729(7) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.38562(16) 0.3325(3) 0.34891(6) 0.0253(4) Uani 1 1 d . . . . .
C3 C 0.38703(17) 0.7145(3) 0.36813(7) 0.0292(5) Uani 1 1 d . . . . .
C4 C 0.75150(15) 0.6263(3) 0.36872(6) 0.0211(4) Uani 1 1 d . . . . .
H4 H 0.815443 0.671559 0.377438 0.025 Uiso 1 1 calc R U . . .
C5 C 0.66180(15) 0.6131(3) 0.38785(6) 0.0208(3) Uani 1 1 d . . . . .
C6 C 0.63073(16) 0.6670(3) 0.42500(6) 0.0221(4) Uani 1 1 d . . . . .
C7 C 0.69641(18) 0.7461(3) 0.45080(6) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.766427 0.76438 0.445301 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6575(2) 0.7978(4) 0.48481(7) 0.0347(5) Uani 1 1 d . . . . .
H8 H 0.700692 0.851556 0.503156 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5552(2) 0.7705(4) 0.49182(7) 0.0344(5) Uani 1 1 d . . . . .
H9 H 0.527039 0.806015 0.514934 0.041 Uiso 1 1 calc R U . . .
C10 C 0.49455(19) 0.6906(4) 0.46469(7) 0.0309(5) Uani 1 1 d . . . . .
H10 H 0.424189 0.672829 0.469652 0.037 Uiso 1 1 calc R U . . .
C11 C 0.79558(15) 0.5456(3) 0.30372(6) 0.0204(4) Uani 1 1 d . . . . .
C12 C 0.75849(17) 0.5801(3) 0.26884(6) 0.0258(4) Uani 1 1 d . . . . .
H12 H 0.688856 0.611801 0.265134 0.031 Uiso 1 1 calc R U . . .
C13 C 0.82506(19) 0.5677(4) 0.23918(7) 0.0316(5) Uani 1 1 d . . . . .
H13 H 0.800986 0.591195 0.214955 0.038 Uiso 1 1 calc R U . . .
C14 C 0.92657(19) 0.5210(4) 0.24495(7) 0.0343(5) Uani 1 1 d . . . . .
H14 H 0.971539 0.510706 0.224599 0.041 Uiso 1 1 calc R U . . .
C15 C 0.96269(17) 0.4893(4) 0.28024(7) 0.0330(5) Uani 1 1 d . . . . .
H15 H 1.032537 0.459657 0.283994 0.04 Uiso 1 1 calc R U . . .
C16 C 0.89716(16) 0.5007(3) 0.31019(6) 0.0259(4) Uani 1 1 d . . . . .
H16 H 0.921224 0.478314 0.33446 0.031 Uiso 1 1 calc R U . . .
N1 N 0.59067(13) 0.5375(2) 0.36478(5) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.63007(12) 0.5047(2) 0.33189(5) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.72850(12) 0.5605(2) 0.33474(5) 0.0194(3) Uani 1 1 d . . . . .
N4 N 0.53030(14) 0.6369(3) 0.43169(5) 0.0235(3) Uani 1 1 d . . . . .
O1 O 0.25140(14) 0.4196(3) 0.43538(5) 0.0404(4) Uani 1 1 d . . . . .
O2 O 0.35365(14) 0.2462(3) 0.32454(5) 0.0368(4) Uani 1 1 d . . . . .
O3 O 0.35407(15) 0.8533(3) 0.35492(6) 0.0466(5) Uani 1 1 d . . . . .
Cl1 Cl 0.52776(4) 0.18528(8) 0.41490(2) 0.02711(10) Uani 1 1 d . . . . .
Re1 Re 0.44327(2) 0.48177(2) 0.38878(2) 0.02093(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 177.8(2) . . ?
O2 C2 Re1 177.9(2) . . ?
O3 C3 Re1 178.4(2) . . ?
N3 C4 C5 104.50(17) . . ?
N3 C4 H4 127.8 . . ?
C5 C4 H4 127.8 . . ?
N1 C5 C4 107.63(18) . . ?
N1 C5 C6 118.39(18) . . ?
C4 C5 C6 133.94(19) . . ?
N4 C6 C7 122.9(2) . . ?
N4 C6 C5 113.57(18) . . ?
C7 C6 C5 123.47(19) . . ?
C6 C7 C8 118.3(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N4 C10 C9 123.1(2) . . ?
N4 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 C16 122.2(2) . . ?
C12 C11 N3 119.58(18) . . ?
C16 C11 N3 118.20(19) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 118.3(2) . . ?
C11 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N2 N1 C5 110.72(16) . . ?
N2 N1 Re1 133.42(13) . . ?
C5 N1 Re1 115.77(13) . . ?
N1 N2 N3 104.93(16) . . ?
C4 N3 N2 112.21(16) . . ?
C4 N3 C11 127.29(17) . . ?
N2 N3 C11 120.50(17) . . ?
C10 N4 C6 117.4(2) . . ?
C10 N4 Re1 125.67(16) . . ?
C6 N4 Re1 116.75(14) . . ?
C3 Re1 C1 90.56(10) . . ?
C3 Re1 C2 89.48(10) . . ?
C1 Re1 C2 90.34(10) . . ?
C3 Re1 N1 92.40(8) . . ?
C1 Re1 N1 171.03(9) . . ?
C2 Re1 N1 98.14(8) . . ?
C3 Re1 N4 94.61(9) . . ?
C1 Re1 N4 96.63(8) . . ?
C2 Re1 N4 171.87(8) . . ?
N1 Re1 N4 74.70(7) . . ?
C3 Re1 Cl1 176.40(7) . . ?
C1 Re1 Cl1 92.75(7) . . ?
C2 Re1 Cl1 91.91(7) . . ?
N1 Re1 Cl1 84.11(5) . . ?
N4 Re1 Cl1 83.60(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.151(3) . ?
C1 Re1 1.918(2) . ?
C2 O2 1.144(3) . ?
C2 Re1 1.927(2) . ?
C3 O3 1.147(3) . ?
C3 Re1 1.906(2) . ?
C4 N3 1.349(3) . ?
C4 C5 1.372(3) . ?
C4 H4 0.95 . ?
C5 N1 1.358(3) . ?
C5 C6 1.459(3) . ?
C6 N4 1.358(3) . ?
C6 C7 1.384(3) . ?
C7 C8 1.385(3) . ?
C7 H7 0.95 . ?
C8 C9 1.381(4) . ?
C8 H8 0.95 . ?
C9 C10 1.381(4) . ?
C9 H9 0.95 . ?
C10 N4 1.340(3) . ?
C10 H10 0.95 . ?
C11 C12 1.380(3) . ?
C11 C16 1.390(3) . ?
C11 N3 1.436(2) . ?
C12 C13 1.392(3) . ?
C12 H12 0.95 . ?
C13 C14 1.388(4) . ?
C13 H13 0.95 . ?
C14 C15 1.385(4) . ?
C14 H14 0.95 . ?
C15 C16 1.391(3) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
N1 N2 1.323(2) . ?
N1 Re1 2.1589(17) . ?
N2 N3 1.353(2) . ?
N4 Re1 2.2055(19) . ?
Cl1 Re1 2.4953(5) . ?
